Materials Data on LiInO2 by Materials Project

Abstract

LiInO2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Li–O bond distances ranging from 2.19–2.70 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, edges with four equivalent InO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of In–O bond distances ranging from 2.18–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OLi3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.